Merge pull request #1866 from YunxingZuo/master

add SNAP and quadratic SNAP potentials for six elemental systems
2020-02-02 06:55:09 -05:00 · 2020-02-02 06:55:09 -05:00 · bbf229e8cc
parent dd91d519e1 0a10f5567a
commit bbf229e8cc
36 changed files with 4615 additions and 0 deletions
--- a/potentials/Cu_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Cu_Zuo_JPCA2020.quadratic.snapcoeff Cu_Zuo_JPCA2020.quadratic.snapparam Cu
--- a/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snapcoeff
@ -0,0 +1,501 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
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--- a/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Cu_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 3.9
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Cu_Zuo_JPCA2020.snap
+++ b/potentials/Cu_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Cu_Zuo_JPCA2020.snapcoeff Cu_Zuo_JPCA2020.snapparam Cu
--- a/potentials/Cu_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Cu_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,61 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
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--- a/potentials/Cu_Zuo_JPCA2020.snapparam
+++ b/potentials/Cu_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.1
+twojmax 8
+rfac0 0.99363
+rmin0 0
+quadraticflag 0
+bzeroflag 0
--- a/potentials/Ge_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Ge_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Ge_Zuo_JPCA2020.quadratic.snapcoeff Ge_Zuo_JPCA2020.quadratic.snapparam Ge
--- a/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Ge_Zuo_JPCA2020.quadratic.snapcoeff
@ -0,0 +1,501 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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--- a/potentials/Ge_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Ge_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.9
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Ge_Zuo_JPCA2020.snap
+++ b/potentials/Ge_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Ge_Zuo_JPCA2020.snapcoeff Ge_Zuo_JPCA2020.snapparam Ge
--- a/potentials/Ge_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Ge_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,61 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
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--- a/potentials/Ge_Zuo_JPCA2020.snapparam
+++ b/potentials/Ge_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 5.5
+twojmax 8
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+quadraticflag 0
+bzeroflag 0
--- a/potentials/Li_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Li_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Li_Zuo_JPCA2020.quadratic.snapcoeff Li_Zuo_JPCA2020.quadratic.snapparam Li
--- a/potentials/Li_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Li_Zuo_JPCA2020.quadratic.snapcoeff
@ -0,0 +1,501 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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--- a/potentials/Li_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Li_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 5.1
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Li_Zuo_JPCA2020.snap
+++ b/potentials/Li_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Li_Zuo_JPCA2020.snapcoeff Li_Zuo_JPCA2020.snapparam Li
--- a/potentials/Li_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Li_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,61 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
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--- a/potentials/Li_Zuo_JPCA2020.snapparam
+++ b/potentials/Li_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 5.1
+twojmax 8
+rfac0 0.99363
+rmin0 0
+quadraticflag 0
+bzeroflag 0
--- a/potentials/Mo_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Mo_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Mo_Zuo_JPCA2020.quadratic.snapcoeff Mo_Zuo_JPCA2020.quadratic.snapparam Mo
--- a/potentials/Mo_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Mo_Zuo_JPCA2020.quadratic.snapcoeff
@ -0,0 +1,501 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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--- a/potentials/Mo_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Mo_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 5.2
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Mo_Zuo_JPCA2020.snap
+++ b/potentials/Mo_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Mo_Zuo_JPCA2020.snapcoeff Mo_Zuo_JPCA2020.snapparam Mo
--- a/potentials/Mo_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Mo_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,36 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
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--- a/potentials/Mo_Zuo_JPCA2020.snapparam
+++ b/potentials/Mo_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.6
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 0
+bzeroflag 0
--- a/potentials/Ni_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Ni_Zuo_JPCA2020.quadratic.snapcoeff Ni_Zuo_JPCA2020.quadratic.snapparam Ni
--- a/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snapcoeff
@ -0,0 +1,501 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
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--- a/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Ni_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 3.8
+twojmax 6
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Ni_Zuo_JPCA2020.snap
+++ b/potentials/Ni_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Ni_Zuo_JPCA2020.snapcoeff Ni_Zuo_JPCA2020.snapparam Ni
--- a/potentials/Ni_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Ni_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,61 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+1 56
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--- a/potentials/Ni_Zuo_JPCA2020.snapparam
+++ b/potentials/Ni_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.1
+twojmax 8
+rfac0 0.99363
+rmin0 0
+quadraticflag 0
+bzeroflag 0
--- a/potentials/Si_Zuo_JPCA2020.quadratic.snap
+++ b/potentials/Si_Zuo_JPCA2020.quadratic.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Si_Zuo_JPCA2020.quadratic.snapcoeff Si_Zuo_JPCA2020.quadratic.snapparam Si
--- a/potentials/Si_Zuo_JPCA2020.quadratic.snapcoeff
+++ b/potentials/Si_Zuo_JPCA2020.quadratic.snapcoeff
--- a/potentials/Si_Zuo_JPCA2020.quadratic.snapparam
+++ b/potentials/Si_Zuo_JPCA2020.quadratic.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.8
+twojmax 8
+rfac0 0.99363
+rmin0 0
+quadraticflag 1
+bzeroflag 0
--- a/potentials/Si_Zuo_JPCA2020.snap
+++ b/potentials/Si_Zuo_JPCA2020.snap
@ -0,0 +1,5 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+pair_style snap
+pair_coeff * * Si_Zuo_JPCA2020.snapcoeff Si_Zuo_JPCA2020.snapparam Si
--- a/potentials/Si_Zuo_JPCA2020.snapcoeff
+++ b/potentials/Si_Zuo_JPCA2020.snapcoeff
@ -0,0 +1,61 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+1 56
+Si 0.5 1
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--- a/potentials/Si_Zuo_JPCA2020.snapparam
+++ b/potentials/Si_Zuo_JPCA2020.snapparam
@ -0,0 +1,9 @@
+# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
+# Generated by Materials Virtual Lab
+
+rcutfac 4.9
+twojmax 8
+rfac0 0.99363
+rmin0 0
+quadraticflag 0
+bzeroflag 0